[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate

C19H19N3O6 — CID 7132987

IUPAC[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H19N3O6/c1-13(23)20-17(14-6-3-2-4-7-14)11-19(25)28-12-18(24)21-15-8-5-9-16(10-15)22(26)27/h2-10,17H,11-12H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1
InChIKeyWWPZAHVEXRQJLT-QGZVFWFLSA-N
MW385.38 g/mol
LogP2.34
Rot. Bonds8

About [2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate

[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate (PubChem CID 7132987) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
PubChem CID7132987
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@H](CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H19N3O6/c1-13(23)20-17(14-6-3-2-4-7-14)11-19(25)28-12-18(24)21-15-8-5-9-16(10-15)22(26)27/h2-10,17H,11-12H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1
InChIKeyWWPZAHVEXRQJLT-QGZVFWFLSA-N
XLogP2.34
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132821
[2-(naphthalen-2-ylamino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132916
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 2120872
[2-oxo-2-(4-phenylanilino)ethyl] 3-acetamido-3-phenylpropanoate
CID 5180670
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132866
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132896
[2-(4-tert-butylanilino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132855
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
benzhydryl 4-(3-nitroanilino)-4-oxobutanoate
CID 1310271
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate (CID 7132987) is [2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@H](CC(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
The InChIKey is WWPZAHVEXRQJLT-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-13(23)20-17(14-6-3-2-4-7-14)11-19(25)28-12-18(24)21-15-8-5-9-16(10-15)22(26)27/h2-10,17H,11-12H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1.
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate?
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate has a molecular weight of 385.38 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).